Training
Small Molecule Drug Discovery
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BACE1 Inhibitor Design Using Free Energy Perturbation
Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.
Drug Development with Macrocycles
Sampling, docking, and lead optimization of macrocycles.
Enumeration Tools for Library Design
Use enumeration tools to design libraries for lead optimization of a CDK2 inhibitor
WaterMap-Guided Lead Optimization with the Ligand Designer
Displace an unstable water an optimize a hit molecule with the Ligand Designer.
Forming Protein-Ligand Interactions with the Ligand Designer
Form protein-ligand interactions and optimize a hit molecule with the Ligand Designer.
Absolute Binding Free Energy Perturbation to Postprocess Docking Results
Use Absolute Binding Free Energy calculations to enrich virtual screening results.
WScore Evaluation of HSP90 Ligands
Build and use WScore models to evaluate Hsp90 ligands.
Obtaining Protein Free Energy Perturbation Thermostability Predictions for Single Point Mutations
Prepare, run and analyze a protein Free Energy Pertubation (FEP) simulation to obtain thermostability predictions for...
Evaluating Large Ligand Libraries with Active Learning Glide
Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.
Membrane-Bound FEP+ with A2A
Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A...
Training and Evaluating ADMET Models with DeepChem/AutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset
Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
Build multiple homology models using a single template with the MSV.
Building Homology Models with the Multiple Sequence Viewer/Editor
Build and refine a homology model with the MSV.
Rigid and Relaxed Coordinate Scans
Explore potential energy surfaces using rigid and relaxed coordinate scans.